Materials Data on MgTi3 by Materials Project

doi:10.17188/1679378

Title: Materials Data on MgTi3 by Materials Project

Dataset
Other Related Research

Abstract

MgTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.88 Å) and six longer (3.33 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ti atoms. All Ti–Ti bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1094328

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mg-Ti; MgTi3; crystal structure

OSTI Identifier:: 1679378

DOI:: https://doi.org/10.17188/1679378

Citation Formats


                    Materials Data on MgTi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679378.

Copy to clipboard


                    Materials Data on MgTi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679378

Copy to clipboard


                    2020.  
"Materials Data on MgTi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679378.  https://www.osti.gov/servlets/purl/1679378. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1679378,

  title        = {Materials Data on MgTi3 by Materials Project},

  
  abstractNote = {MgTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.88 Å) and six longer (3.33 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ti atoms. All Ti–Ti bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms.},

  doi          = {10.17188/1679378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1679378

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on MgTi3 by Materials Project

Dataset

MgTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with six equivalent MgTi12 cuboctahedra, corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgTi12 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.96 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra thatmore »« less
Materials Data on MgTi3 by Materials Project

Dataset

MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with fourteen equivalent MgMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti ismore »« less
Materials Data on MgTi3 by Materials Project

Dataset

MgTi3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve equivalent TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelvemore »« less
Materials Data on MgTi3 by Materials Project

Dataset

MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with two equivalent MgTi12 cuboctahedra, corners with sixteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.92–3.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms tomore »« less
Materials Data on MgTi3 by Materials Project

Dataset

MgTi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ti atoms to form MgTi12 cuboctahedra that share corners with twelve equivalent MgTi12 cuboctahedra, edges with twenty-four equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with twelve equivalent TiMg4Ti8 cuboctahedra. All Mg–Ti bond lengths are 2.94 Å. Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgTi12 cuboctahedra, edges with sixteen equivalent TiMg4Ti8 cuboctahedra, facesmore »« less

Similar Records